N-[(1S)-2-cyclopropyl-1-(1,3-thiazol-2-yl)ethyl]pentan-1-amine

C13H22N2S — CID 174807948

IUPACN-[(1S)-2-cyclopropyl-1-(1,3-thiazol-2-yl)ethyl]pentan-1-amine
SMILESCCCCCN[C@@H](CC1CC1)c1nccs1
InChIInChI=1S/C13H22N2S/c1-2-3-4-7-14-12(10-11-5-6-11)13-15-8-9-16-13/h8-9,11-12,14H,2-7,10H2,1H3/t12-/m0/s1
InChIKeyHCVZAFSXYZYEIB-LBPRGKRZSA-N
MW238.40 g/mol
LogP3.76
Rot. Bonds8

About N-[(1S)-2-cyclopropyl-1-(1,3-thiazol-2-yl)ethyl]pentan-1-amine

N-[(1S)-2-cyclopropyl-1-(1,3-thiazol-2-yl)ethyl]pentan-1-amine (PubChem CID 174807948) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is N-[(1S)-2-cyclopropyl-1-(1,3-thiazol-2-yl)ethyl]pentan-1-amine.

Molecular Properties

Compound NameN-[(1S)-2-cyclopropyl-1-(1,3-thiazol-2-yl)ethyl]pentan-1-amine
PubChem CID174807948
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC NameN-[(1S)-2-cyclopropyl-1-(1,3-thiazol-2-yl)ethyl]pentan-1-amine
SMILESCCCCCN[C@@H](CC1CC1)c1nccs1
InChIInChI=1S/C13H22N2S/c1-2-3-4-7-14-12(10-11-5-6-11)13-15-8-9-16-13/h8-9,11-12,14H,2-7,10H2,1H3/t12-/m0/s1
InChIKeyHCVZAFSXYZYEIB-LBPRGKRZSA-N
XLogP3.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyclopropyl-1-(1,3-thiazol-2-yl)ethyl]pentan-1-amine?
The IUPAC name of N-[(1S)-2-cyclopropyl-1-(1,3-thiazol-2-yl)ethyl]pentan-1-amine (CID 174807948) is N-[(1S)-2-cyclopropyl-1-(1,3-thiazol-2-yl)ethyl]pentan-1-amine.
What is the SMILES notation for N-[(1S)-2-cyclopropyl-1-(1,3-thiazol-2-yl)ethyl]pentan-1-amine?
The canonical SMILES for N-[(1S)-2-cyclopropyl-1-(1,3-thiazol-2-yl)ethyl]pentan-1-amine is CCCCCN[C@@H](CC1CC1)c1nccs1.
What is the InChIKey of N-[(1S)-2-cyclopropyl-1-(1,3-thiazol-2-yl)ethyl]pentan-1-amine?
The InChIKey is HCVZAFSXYZYEIB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N2S/c1-2-3-4-7-14-12(10-11-5-6-11)13-15-8-9-16-13/h8-9,11-12,14H,2-7,10H2,1H3/t12-/m0/s1.
What are the key properties of N-[(1S)-2-cyclopropyl-1-(1,3-thiazol-2-yl)ethyl]pentan-1-amine?
N-[(1S)-2-cyclopropyl-1-(1,3-thiazol-2-yl)ethyl]pentan-1-amine has a molecular weight of 238.40 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-cyclopropyl-1-(1,3-thiazol-2-yl)ethyl]pentan-1-amine is sourced from PubChem (CID 174807948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).